Molecular Properties | |
SMILES: | Cc1ccn2nc(C(=O)NCC[C@@]3(C(=O)Nc4cncc5ccccc45)CCOc4ccc(Cl)cc43)nc2n1 |
MW: | 541.16 |
Fraction sp3: | 0.21 |
HBA: | 8 |
HBD: | 2 |
Rotatable Bonds: | 6 |
TPSA: | 123.4 |
cLogP: | 4.11 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Long aliphatic chain
KAD-UNI-8a629cb0-28
0.724
KAD-UNI-8a629cb0-4
0.659
EDJ-MED-28ec730d-2
0.655
EDG-MED-971238d3-9
0.649
JAG-UCB-706446eb-3
0.649
EDG-MED-971238d3-3
0.649
EDG-MED-971238d3-6
0.649
RAL-THA-58fba2bc-3
0.649
JAG-UCB-706446eb-2
0.647
DAR-DIA-6a508060-13
0.647
KAD-UNI-8a629cb0-47
0.640
KAD-UNI-8a629cb0-35
0.639
EDJ-MED-28ec730d-1
0.638
ALP-POS-477dc5b7-3
0.635
JAG-UCB-706446eb-4
0.632
EDG-MED-971238d3-8
0.632
EDG-MED-971238d3-7
0.632
KAD-UNI-8a629cb0-3
0.627
KAD-UNI-8a629cb0-19
0.625
KAD-UNI-8a629cb0-24
0.619
JAG-UCB-706446eb-1
0.617
KAD-UNI-8a629cb0-32
0.611
MAT-POS-e6dd326d-2
0.611
MAT-POS-45b13633-2
0.611
RAL-THA-e002e396-5
0.607
KAD-UNI-8a629cb0-12
0.606
KAD-UNI-8a629cb0-39
0.602
DAR-DIA-ecdbc7dd-18
0.600
DAR-DIA-ecdbc7dd-13
0.600
KAD-UNI-8a629cb0-22
0.598
KAD-UNI-8a629cb0-34
0.597
VLA-UCB-34f3ed0c-10
0.597
KAD-UNI-8a629cb0-11
0.595
RAL-THA-e002e396-2
0.595
RAL-THA-e002e396-1
0.595
RAL-THA-e002e396-11
0.595
MAT-POS-e6dd326d-12
0.593
EDG-MED-971238d3-2
0.593
MAT-POS-9db1e783-2
0.593
MAT-POS-f9802937-6
0.590
DAR-DIA-ecdbc7dd-4
0.590
MAT-POS-f9802937-5
0.590
MAT-POS-5d65ec79-2
0.590
MAT-POS-e6dd326d-9
0.590
KAD-UNI-8a629cb0-26
0.589
EDG-MED-971238d3-5
0.588
MAT-POS-2bb0cf2b-1
0.588
MAT-POS-45b13633-1
0.588
MAT-POS-e6dd326d-1
0.588
KAD-UNI-8a629cb0-27
0.587
MAT-POS-45b13633-3
0.586
MAT-POS-e6dd326d-3
0.586
KAD-UNI-8a629cb0-16
0.586
VLA-UCB-05e51b3f-13
0.585
DAR-DIA-6a508060-9
0.585
VLA-UCB-50c39ae8-10
0.585
EDJ-MED-424a8a89-2
0.585
MAT-POS-f9802937-3
0.585
MAT-POS-5d65ec79-1
0.585
MAT-POS-f9802937-4
0.585
DAR-DIA-ecdbc7dd-5
0.583
DAR-DIA-ecdbc7dd-3
0.580
MAT-POS-e6dd326d-8
0.580
EDG-MED-971238d3-10
0.578
RAL-THA-58fba2bc-1
0.578
MAT-POS-45b13633-4
0.578
KAD-UNI-8a629cb0-48
0.577
RAL-THA-e002e396-6
0.576
EDJ-MED-f893e2a1-8
0.576
MAT-POS-e6dd326d-4
0.576
RAL-THA-e002e396-7
0.575
MAT-POS-e6dd326d-6
0.575
ALP-POS-9c80c481-1
0.574
DAR-DIA-ecdbc7dd-2
0.574
MAT-POS-e6dd326d-7
0.574
MAT-POS-45b13633-5
0.571
KAD-UNI-8a629cb0-14
0.570
DAR-DIA-ecdbc7dd-11
0.570
KAD-UNI-8a629cb0-38
0.568
RAL-THA-e002e396-12
0.567
EDJ-MED-15e90dfc-3
0.566
EDJ-MED-424a8a89-1
0.566
MAT-POS-e6dd326d-10
0.566
KAD-UNI-8a629cb0-36
0.565
EDG-MED-70ae9412-2
0.561
EDJ-MED-4c7486ba-1
0.561
EDJ-MED-4c7486ba-4
0.561
RAL-THA-e002e396-8
0.557
MAT-POS-e6dd326d-5
0.557
ALP-UNI-3496895b-8
0.557
ALP-UNI-8e43a71e-8
0.557
ALP-UNI-0676e700-12
0.556
EDJ-MED-8c98ee63-2
0.555
MAT-POS-e6dd326d-11
0.554
MAT-POS-e6dd326d-13
0.553
DAR-DIA-ecdbc7dd-16
0.553
EDJ-MED-40433386-10
0.553
KAD-UNI-8a629cb0-44
0.552
EDJ-MED-fcba3f31-4
0.552
EDJ-MED-8c98ee63-1
0.552